(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H34Cl3F3N6O3 — CID 146207121

IUPAC(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C(F)(F)F)c(CNC[C@@H]5CCC(=O)N5)c(Cl)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H34Cl3F3N6O3/c1-51-35-19(15-43-16-20-9-12-30(49)45-20)8-11-28(48-35)24-6-2-4-22(32(24)37)23-5-3-7-25(33(23)38)29-14-27(36(40,41)42)26(34(39)47-29)18-44-17-21-10-13-31(50)46-21/h2-8,11,14,20-21,43-44H,9-10,12-13,15-18H2,1H3,(H,45,49)(H,46,50)/t20-,21-/m0/s1
InChIKeySARHIGKVFGUSME-SFTDATJTSA-N
MW762.06 g/mol
LogP7.20
Rot. Bonds12

About (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146207121) has the molecular formula C36H34Cl3F3N6O3 and a molecular weight of 762.06 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146207121
Molecular FormulaC36H34Cl3F3N6O3
Molecular Weight762.06 g/mol
Exact Mass760.17
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C(F)(F)F)c(CNC[C@@H]5CCC(=O)N5)c(Cl)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H34Cl3F3N6O3/c1-51-35-19(15-43-16-20-9-12-30(49)45-20)8-11-28(48-35)24-6-2-4-22(32(24)37)23-5-3-7-25(33(23)38)29-14-27(36(40,41)42)26(34(39)47-29)18-44-17-21-10-13-31(50)46-21/h2-8,11,14,20-21,43-44H,9-10,12-13,15-18H2,1H3,(H,45,49)(H,46,50)/t20-,21-/m0/s1
InChIKeySARHIGKVFGUSME-SFTDATJTSA-N
XLogP7.20
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.06
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146207121) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc(C(F)(F)F)c(CNC[C@@H]5CCC(=O)N5)c(Cl)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is SARHIGKVFGUSME-SFTDATJTSA-N. The full InChI is InChI=1S/C36H34Cl3F3N6O3/c1-51-35-19(15-43-16-20-9-12-30(49)45-20)8-11-28(48-35)24-6-2-4-22(32(24)37)23-5-3-7-25(33(23)38)29-14-27(36(40,41)42)26(34(39)47-29)18-44-17-21-10-13-31(50)46-21/h2-8,11,14,20-21,43-44H,9-10,12-13,15-18H2,1H3,(H,45,49)(H,46,50)/t20-,21-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 762.06 g/mol, XLogP of 7.20, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146207121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).